(4aS,8aR)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 654259
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C21H33N3O3/c1-5-23-15(2)13-18(16(23)3)21(26)22-11-9-19-17(14-22)7-8-20(25)24(19)10-6-12-27-4/h13,17,19H,5-12,14H2,1-4H3/t17-,19+/m0/s1
• InChIKey: LOUAXBZTVLDCER-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8689779
• LogD (pH = 7.4): 0.86897856
• Log P: 0.86897856
• 摩尔折射率: 107.9046 cm^3
• 极化性: 40.55807 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6